REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2trh_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPTGTGESKR PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS DATA SEQUENCE ESGELHGLTT EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS DATA SEQUENCE GPRRYTIAAL LSPYSYSTTA VVTNPKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.907 174.900 0.012 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 P HA 0.330 nan 4.420 nan 0.000 0.265 2 P C -0.248 177.058 177.300 0.010 0.000 1.187 2 P CA 0.457 63.559 63.100 0.003 0.000 0.766 2 P CB 0.578 32.275 31.700 -0.004 0.000 0.820 3 T N 1.895 116.453 114.554 0.006 0.000 2.856 3 T HA 0.415 4.765 4.350 0.000 0.000 0.292 3 T C 1.339 176.043 174.700 0.007 0.000 0.980 3 T CA 0.527 62.633 62.100 0.011 0.000 1.091 3 T CB 0.941 69.814 68.868 0.008 0.000 0.936 3 T HN 0.755 nan 8.240 nan 0.000 0.503 4 G N 3.060 111.871 108.800 0.019 0.000 4.862 4 G HA2 -0.338 3.622 3.960 0.000 0.000 0.344 4 G HA3 -0.338 3.622 3.960 0.000 0.000 0.344 4 G C 0.707 175.606 174.900 -0.002 0.000 1.365 4 G CA 0.924 46.033 45.100 0.015 0.000 1.066 4 G HN 0.966 nan 8.290 nan 0.000 0.808 5 T N -0.252 114.282 114.554 -0.034 0.000 2.892 5 T HA 0.689 5.039 4.350 0.000 0.000 0.280 5 T C 1.166 175.839 174.700 -0.044 0.000 1.004 5 T CA 1.755 63.813 62.100 -0.070 0.000 0.950 5 T CB 0.860 69.666 68.868 -0.103 0.000 1.309 5 T HN 2.600 nan 8.240 nan 0.000 0.592 6 G N 0.709 109.475 108.800 -0.058 0.000 2.715 6 G HA2 0.045 4.005 3.960 0.000 0.000 0.221 6 G HA3 0.045 4.005 3.960 0.000 0.000 0.221 6 G C -0.750 174.132 174.900 -0.030 0.000 1.204 6 G CA 0.534 45.611 45.100 -0.038 0.000 1.063 6 G HN 1.293 nan 8.290 nan 0.000 0.586 7 E N -0.513 119.678 120.200 -0.015 0.000 2.781 7 E HA 0.346 4.696 4.350 0.000 0.000 0.352 7 E C 0.531 177.132 176.600 0.001 0.000 1.075 7 E CA 0.609 57.003 56.400 -0.010 0.000 0.863 7 E CB 0.156 29.846 29.700 -0.017 0.000 1.410 7 E HN 0.513 nan 8.360 nan 0.000 0.393 8 S N 1.414 117.124 115.700 0.017 0.000 2.428 8 S HA -0.231 4.239 4.470 0.000 0.000 0.240 8 S C 1.356 175.968 174.600 0.021 0.000 1.036 8 S CA 2.388 60.602 58.200 0.023 0.000 1.009 8 S CB -0.093 63.132 63.200 0.041 0.000 0.803 8 S HN 0.689 nan 8.310 nan 0.000 0.486 9 K N -1.286 119.127 120.400 0.022 0.000 2.612 9 K HA 0.266 4.586 4.320 0.000 0.000 0.199 9 K C -0.051 176.553 176.600 0.006 0.000 1.520 9 K CA -0.467 55.830 56.287 0.016 0.000 1.039 9 K CB 0.373 32.893 32.500 0.034 0.000 1.286 9 K HN -0.073 nan 8.250 nan 0.000 0.622 10 R N 1.234 121.736 120.500 0.002 0.000 3.055 10 R HA -0.051 4.289 4.340 0.000 0.000 0.265 10 R C -2.082 174.220 176.300 0.003 0.000 0.947 10 R CA 0.591 56.684 56.100 -0.010 0.000 0.652 10 R CB -0.777 29.504 30.300 -0.033 0.000 1.367 10 R HN 0.378 nan 8.270 nan 0.000 0.441 11 P HA -0.063 nan 4.420 nan 0.000 0.231 11 P C 0.280 177.588 177.300 0.014 0.000 1.168 11 P CA 0.675 63.812 63.100 0.061 0.000 0.779 11 P CB 0.259 32.047 31.700 0.146 0.000 0.844 12 L N -0.215 120.936 121.223 -0.120 0.000 2.470 12 L HA 0.617 4.957 4.340 0.000 0.000 0.268 12 L C -1.230 175.613 176.870 -0.046 0.000 0.964 12 L CA -1.100 53.672 54.840 -0.113 0.000 0.839 12 L CB 2.222 44.065 42.059 -0.360 0.000 1.276 12 L HN -0.209 nan 8.230 nan 0.000 0.403 13 M N 5.428 125.027 119.600 -0.000 0.000 2.393 13 M HA 0.746 5.226 4.480 0.000 0.000 0.299 13 M C -1.895 174.391 176.300 -0.024 0.000 1.103 13 M CA -0.594 54.717 55.300 0.019 0.000 0.910 13 M CB 2.084 34.743 32.600 0.098 0.000 1.659 13 M HN 0.418 nan 8.290 nan 0.000 0.445 14 V N 4.350 124.222 119.914 -0.069 0.000 2.459 14 V HA 0.531 4.651 4.120 0.000 0.000 0.295 14 V C -0.727 175.308 176.094 -0.098 0.000 1.029 14 V CA -0.643 61.612 62.300 -0.076 0.000 0.874 14 V CB 1.917 33.690 31.823 -0.083 0.000 0.985 14 V HN 0.833 nan 8.190 nan 0.000 0.438 15 K N 4.087 124.443 120.400 -0.074 0.000 2.502 15 K HA 0.693 5.013 4.320 0.000 0.000 0.254 15 K C -1.580 174.971 176.600 -0.081 0.000 0.947 15 K CA -0.427 55.814 56.287 -0.076 0.000 0.834 15 K CB 1.806 34.281 32.500 -0.041 0.000 1.112 15 K HN 0.495 nan 8.250 nan 0.000 0.427 16 V N 5.746 125.591 119.914 -0.115 0.000 2.483 16 V HA 0.512 4.632 4.120 0.000 0.000 0.295 16 V C -0.277 175.733 176.094 -0.141 0.000 1.035 16 V CA -0.866 61.349 62.300 -0.141 0.000 0.896 16 V CB 1.333 33.026 31.823 -0.216 0.000 0.986 16 V HN 0.673 nan 8.190 nan 0.000 0.447 17 L N 2.951 124.110 121.223 -0.107 0.000 2.354 17 L HA 0.643 4.983 4.340 0.000 0.000 0.264 17 L C -0.801 176.036 176.870 -0.056 0.000 1.008 17 L CA -0.625 54.174 54.840 -0.069 0.000 0.819 17 L CB 2.308 44.359 42.059 -0.012 0.000 1.339 17 L HN 0.552 nan 8.230 nan 0.000 0.420 18 D N 1.094 121.485 120.400 -0.015 0.000 2.349 18 D HA 0.406 5.046 4.640 0.000 0.000 0.232 18 D C 0.211 176.607 176.300 0.160 0.000 1.071 18 D CA -0.326 53.722 54.000 0.081 0.000 0.832 18 D CB 2.300 43.155 40.800 0.092 0.000 1.086 18 D HN 0.621 nan 8.370 nan 0.000 0.504 19 A N 3.297 126.262 122.820 0.241 0.000 2.275 19 A HA 0.107 4.427 4.320 0.000 0.000 0.212 19 A C 1.736 179.443 177.584 0.206 0.000 1.201 19 A CA 0.153 52.307 52.037 0.195 0.000 0.843 19 A CB 0.271 19.380 19.000 0.181 0.000 0.873 19 A HN 0.470 nan 8.150 nan 0.000 0.492 20 V N -0.509 119.582 119.914 0.294 0.000 2.825 20 V HA -0.021 4.099 4.120 0.000 0.000 0.246 20 V C 2.255 178.457 176.094 0.180 0.000 1.068 20 V CA 1.390 63.835 62.300 0.242 0.000 1.088 20 V CB -0.440 31.588 31.823 0.343 0.000 0.733 20 V HN 0.518 nan 8.190 nan 0.000 0.468 21 R N -0.162 120.449 120.500 0.184 0.000 2.308 21 R HA 0.288 4.628 4.340 0.000 0.000 0.202 21 R C 1.459 177.815 176.300 0.094 0.000 0.898 21 R CA 0.641 56.817 56.100 0.126 0.000 1.046 21 R CB 0.553 30.927 30.300 0.124 0.000 1.026 21 R HN 0.496 nan 8.270 nan 0.000 0.512 22 G N 2.105 110.963 108.800 0.098 0.000 2.246 22 G HA2 -0.286 3.674 3.960 0.000 0.000 0.273 22 G HA3 -0.286 3.674 3.960 0.000 0.000 0.273 22 G C -0.101 174.831 174.900 0.054 0.000 1.055 22 G CA 0.592 45.734 45.100 0.069 0.000 0.851 22 G HN 0.419 nan 8.290 nan 0.000 0.500 23 S N -0.940 114.795 115.700 0.058 0.000 2.667 23 S HA 0.890 5.360 4.470 0.000 0.000 0.292 23 S C -2.860 171.752 174.600 0.019 0.000 1.126 23 S CA -1.666 56.557 58.200 0.039 0.000 0.881 23 S CB 3.190 66.419 63.200 0.047 0.000 1.132 23 S HN 0.203 nan 8.310 nan 0.000 0.492 24 P HA 0.340 nan 4.420 nan 0.000 0.275 24 P C -1.022 176.240 177.300 -0.064 0.000 1.228 24 P CA -0.190 62.888 63.100 -0.036 0.000 0.786 24 P CB 0.487 32.168 31.700 -0.031 0.000 0.927 25 A N 4.832 127.554 122.820 -0.164 0.000 2.343 25 A HA 0.385 4.705 4.320 0.000 0.000 0.305 25 A C 0.556 178.020 177.584 -0.201 0.000 1.308 25 A CA -0.568 51.282 52.037 -0.313 0.000 0.949 25 A CB -0.799 17.723 19.000 -0.798 0.000 1.148 25 A HN 0.443 nan 8.150 nan 0.000 0.545 26 I N 2.075 122.625 120.570 -0.032 0.000 2.532 26 I HA 0.153 4.324 4.170 0.000 0.000 0.292 26 I C 1.134 177.260 176.117 0.014 0.000 1.014 26 I CA -0.493 60.796 61.300 -0.018 0.000 1.340 26 I CB 0.825 38.830 38.000 0.007 0.000 1.422 26 I HN 0.886 nan 8.210 nan 0.000 0.528 27 N N 2.673 121.358 118.700 -0.025 0.000 2.754 27 N HA -0.149 4.591 4.740 0.000 0.000 0.248 27 N C -1.001 174.507 175.510 -0.004 0.000 1.093 27 N CA 0.006 53.047 53.050 -0.014 0.000 0.699 27 N CB -0.232 38.260 38.487 0.008 0.000 1.016 27 N HN 0.313 nan 8.380 nan 0.000 0.552 28 V N 1.071 120.948 119.914 -0.061 0.000 2.509 28 V HA 0.598 4.719 4.120 0.000 0.000 0.284 28 V C 0.944 176.996 176.094 -0.069 0.000 1.047 28 V CA -0.284 61.970 62.300 -0.076 0.000 0.952 28 V CB 1.551 33.243 31.823 -0.218 0.000 0.988 28 V HN 0.372 nan 8.190 nan 0.000 0.469 29 A N 4.682 127.487 122.820 -0.026 0.000 2.363 29 A HA 0.658 4.978 4.320 0.000 0.000 0.270 29 A C -0.495 177.071 177.584 -0.030 0.000 1.121 29 A CA -0.255 51.771 52.037 -0.018 0.000 0.800 29 A CB 0.588 19.639 19.000 0.084 0.000 1.052 29 A HN 0.702 nan 8.150 nan 0.000 0.493 30 V N 4.805 124.646 119.914 -0.120 0.000 2.482 30 V HA 0.323 4.443 4.120 0.000 0.000 0.295 30 V C -0.680 175.271 176.094 -0.239 0.000 1.026 30 V CA -0.525 61.709 62.300 -0.110 0.000 0.856 30 V CB 1.415 33.165 31.823 -0.122 0.000 1.001 30 V HN 0.953 nan 8.190 nan 0.000 0.424 31 H N 3.298 122.311 119.070 -0.095 0.000 2.481 31 H HA 0.627 5.183 4.556 0.000 0.000 0.333 31 H C -0.963 174.221 175.328 -0.240 0.000 1.066 31 H CA -0.394 55.535 56.048 -0.199 0.000 1.209 31 H CB 2.473 32.131 29.762 -0.173 0.000 1.445 31 H HN 0.406 nan 8.280 nan 0.000 0.488 32 V N 5.035 124.808 119.914 -0.235 0.000 2.513 32 V HA 0.358 4.478 4.120 0.000 0.000 0.299 32 V C -0.481 175.513 176.094 -0.168 0.000 1.035 32 V CA -0.629 61.651 62.300 -0.034 0.000 0.889 32 V CB 1.231 33.174 31.823 0.199 0.000 0.988 32 V HN 0.484 nan 8.190 nan 0.000 0.440 33 F N 2.499 122.606 119.950 0.262 0.000 2.593 33 F HA 0.737 5.264 4.527 0.000 0.000 0.320 33 F C 0.156 176.098 175.800 0.236 0.000 1.060 33 F CA -0.803 57.375 58.000 0.296 0.000 0.940 33 F CB 2.031 41.200 39.000 0.281 0.000 1.268 33 F HN 0.314 nan 8.300 nan 0.000 0.475 34 R N 1.743 122.447 120.500 0.340 0.000 2.599 34 R HA 0.437 4.777 4.340 0.000 0.000 0.295 34 R C -1.091 175.167 176.300 -0.070 0.000 0.963 34 R CA -0.951 55.053 56.100 -0.159 0.000 0.883 34 R CB 1.609 31.671 30.300 -0.397 0.000 1.171 34 R HN 0.661 nan 8.270 nan 0.000 0.450 35 K N 2.091 122.295 120.400 -0.327 0.000 2.401 35 K HA 0.270 4.590 4.320 0.000 0.000 0.278 35 K C -0.572 175.814 176.600 -0.358 0.000 1.018 35 K CA 0.148 56.089 56.287 -0.576 0.000 0.981 35 K CB 1.178 33.239 32.500 -0.731 0.000 0.933 35 K HN 0.653 nan 8.250 nan 0.000 0.477 36 A N 2.746 125.383 122.820 -0.304 0.000 2.298 36 A HA 0.614 4.934 4.320 0.000 0.000 0.302 36 A C 0.935 178.403 177.584 -0.194 0.000 1.177 36 A CA 0.149 52.072 52.037 -0.189 0.000 0.912 36 A CB 0.581 19.512 19.000 -0.115 0.000 1.331 36 A HN 0.840 nan 8.150 nan 0.000 0.504 37 A N -0.087 122.653 122.820 -0.133 0.000 1.902 37 A HA -0.129 4.191 4.320 0.000 0.000 0.217 37 A C 1.392 178.904 177.584 -0.119 0.000 1.181 37 A CA 2.183 54.150 52.037 -0.116 0.000 0.623 37 A CB -0.964 17.988 19.000 -0.080 0.000 0.818 37 A HN 0.876 nan 8.150 nan 0.000 0.443 38 D N -1.644 118.690 120.400 -0.110 0.000 2.384 38 D HA -0.064 4.576 4.640 0.000 0.000 0.222 38 D C 0.498 176.711 176.300 -0.145 0.000 0.976 38 D CA 1.107 55.044 54.000 -0.104 0.000 0.915 38 D CB -0.470 40.282 40.800 -0.080 0.000 0.896 38 D HN 0.494 nan 8.370 nan 0.000 0.523 39 D N -1.772 118.505 120.400 -0.205 0.000 2.981 39 D HA -0.167 4.473 4.640 0.000 0.000 0.203 39 D C -0.364 175.681 176.300 -0.426 0.000 1.049 39 D CA 1.523 55.344 54.000 -0.298 0.000 1.003 39 D CB -1.426 39.237 40.800 -0.228 0.000 1.085 39 D HN 0.504 nan 8.370 nan 0.000 0.432 40 T N -3.186 111.163 114.554 -0.342 0.000 2.849 40 T HA 0.536 4.886 4.350 0.000 0.000 0.276 40 T C 0.237 174.655 174.700 -0.470 0.000 0.971 40 T CA -0.625 61.257 62.100 -0.362 0.000 0.949 40 T CB 0.605 69.389 68.868 -0.139 0.000 1.093 40 T HN 0.212 nan 8.240 nan 0.000 0.545 41 W N 0.925 122.158 121.300 -0.112 0.000 2.342 41 W HA 0.438 5.098 4.660 -0.000 0.000 0.310 41 W C 0.535 177.098 176.519 0.074 0.000 1.128 41 W CA -0.597 56.685 57.345 -0.104 0.000 1.322 41 W CB 0.249 29.472 29.460 -0.396 0.000 1.251 41 W HN 0.614 nan 8.180 nan 0.000 0.439 42 E N 4.553 124.964 120.200 0.352 0.000 2.146 42 E HA 0.213 4.564 4.350 0.000 0.000 0.282 42 E C -2.098 174.808 176.600 0.511 0.000 0.989 42 E CA -2.098 54.511 56.400 0.348 0.000 0.799 42 E CB 1.129 30.934 29.700 0.175 0.000 1.088 42 E HN -0.067 nan 8.360 nan 0.000 0.397 43 P HA -0.132 nan 4.420 nan 0.000 0.261 43 P C -0.799 176.599 177.300 0.163 0.000 1.173 43 P CA 0.682 63.882 63.100 0.166 0.000 0.760 43 P CB 0.277 32.068 31.700 0.151 0.000 0.783 44 F N 3.946 123.838 119.950 -0.096 0.000 2.495 44 F HA 0.592 5.119 4.527 0.000 0.000 0.272 44 F C -0.002 175.776 175.800 -0.037 0.000 0.919 44 F CA 0.568 58.572 58.000 0.007 0.000 1.178 44 F CB 0.218 39.289 39.000 0.120 0.000 1.030 44 F HN 0.344 nan 8.300 nan 0.000 0.777 45 A N -0.153 122.533 122.820 -0.224 0.000 2.610 45 A HA 0.729 5.049 4.320 0.000 0.000 0.291 45 A C -1.117 176.321 177.584 -0.243 0.000 1.086 45 A CA 0.107 51.959 52.037 -0.308 0.000 0.677 45 A CB 0.901 19.694 19.000 -0.346 0.000 1.278 45 A HN 0.628 nan 8.150 nan 0.000 0.414 46 S N -0.829 114.708 115.700 -0.272 0.000 2.587 46 S HA 0.955 5.425 4.470 0.000 0.000 0.269 46 S C -0.291 174.123 174.600 -0.310 0.000 1.154 46 S CA -0.014 57.956 58.200 -0.384 0.000 0.824 46 S CB 1.073 63.891 63.200 -0.636 0.000 1.118 46 S HN 2.700 nan 8.310 nan 0.000 0.462 47 G N 0.442 109.044 108.800 -0.329 0.000 2.342 47 G HA2 0.532 4.492 3.960 0.000 0.000 0.297 47 G HA3 0.532 4.492 3.960 0.000 0.000 0.297 47 G C -2.392 172.393 174.900 -0.192 0.000 1.313 47 G CA -0.956 44.011 45.100 -0.221 0.000 0.830 47 G HN 0.741 nan 8.290 nan 0.000 0.506 48 K N 0.333 120.648 120.400 -0.141 0.000 2.318 48 K HA 0.622 4.942 4.320 0.000 0.000 0.249 48 K C 0.108 176.634 176.600 -0.123 0.000 0.942 48 K CA -0.677 55.541 56.287 -0.115 0.000 0.808 48 K CB 1.992 34.445 32.500 -0.078 0.000 1.189 48 K HN 0.781 nan 8.250 nan 0.000 0.428 49 T N -0.674 113.803 114.554 -0.127 0.000 2.940 49 T HA 0.036 4.386 4.350 0.000 0.000 0.309 49 T C 0.802 175.435 174.700 -0.111 0.000 1.056 49 T CA -0.672 61.343 62.100 -0.142 0.000 1.137 49 T CB 0.598 69.374 68.868 -0.152 0.000 0.976 49 T HN 0.602 nan 8.240 nan 0.000 0.547 50 S N 2.151 117.779 115.700 -0.120 0.000 2.625 50 S HA 0.183 4.653 4.470 0.000 0.000 0.262 50 S C 1.197 175.764 174.600 -0.055 0.000 1.223 50 S CA -0.844 57.310 58.200 -0.077 0.000 0.993 50 S CB 0.296 63.456 63.200 -0.066 0.000 1.051 50 S HN 0.735 nan 8.310 nan 0.000 0.562 51 E N 0.852 121.033 120.200 -0.032 0.000 2.265 51 E HA -0.078 4.272 4.350 0.000 0.000 0.196 51 E C 1.951 178.538 176.600 -0.021 0.000 0.996 51 E CA 1.368 57.756 56.400 -0.020 0.000 0.832 51 E CB -0.498 29.197 29.700 -0.009 0.000 0.756 51 E HN 0.763 nan 8.360 nan 0.000 0.491 52 S N -1.153 114.533 115.700 -0.024 0.000 2.575 52 S HA 0.290 4.760 4.470 0.000 0.000 0.215 52 S C 1.514 176.087 174.600 -0.044 0.000 0.966 52 S CA 0.359 58.547 58.200 -0.020 0.000 0.911 52 S CB 0.506 63.707 63.200 0.003 0.000 0.780 52 S HN 0.262 nan 8.310 nan 0.000 0.514 53 G N 0.728 109.485 108.800 -0.072 0.000 2.148 53 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 53 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 53 G C -0.264 174.558 174.900 -0.129 0.000 0.981 53 G CA 0.283 45.319 45.100 -0.106 0.000 0.670 53 G HN 0.604 nan 8.290 nan 0.000 0.528 54 E N -1.107 119.003 120.200 -0.150 0.000 2.222 54 E HA 0.764 5.114 4.350 0.000 0.000 0.267 54 E C -0.698 175.642 176.600 -0.433 0.000 0.963 54 E CA -1.015 55.236 56.400 -0.247 0.000 0.837 54 E CB 2.042 31.632 29.700 -0.184 0.000 1.183 54 E HN 0.234 nan 8.360 nan 0.000 0.403 55 L N 2.718 123.630 121.223 -0.519 0.000 2.482 55 L HA 0.401 4.742 4.340 0.000 0.000 0.269 55 L C -1.837 174.749 176.870 -0.473 0.000 0.967 55 L CA -0.271 54.278 54.840 -0.484 0.000 0.851 55 L CB 0.957 42.862 42.059 -0.256 0.000 1.242 55 L HN 0.660 nan 8.230 nan 0.000 0.404 56 H N 2.236 121.265 119.070 -0.069 0.000 2.977 56 H HA 0.829 5.385 4.556 0.000 0.000 0.350 56 H C 0.554 175.838 175.328 -0.073 0.000 1.238 56 H CA -1.356 54.651 56.048 -0.069 0.000 1.124 56 H CB 1.270 30.998 29.762 -0.056 0.000 1.866 56 H HN 0.732 nan 8.280 nan 0.000 0.550 57 G N -0.188 108.663 108.800 0.084 0.000 2.147 57 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 57 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 57 G C 0.537 175.411 174.900 -0.043 0.000 1.005 57 G CA 0.451 45.558 45.100 0.012 0.000 0.713 57 G HN 0.591 nan 8.290 nan 0.000 0.515 58 L N -1.037 120.146 121.223 -0.066 0.000 2.109 58 L HA 0.227 4.567 4.340 0.000 0.000 0.207 58 L C 1.788 178.567 176.870 -0.151 0.000 1.086 58 L CA 1.938 56.709 54.840 -0.115 0.000 0.760 58 L CB 0.030 42.028 42.059 -0.101 0.000 0.910 58 L HN 0.426 nan 8.230 nan 0.000 0.437 59 T N -2.698 111.790 114.554 -0.111 0.000 2.696 59 T HA 0.402 4.752 4.350 0.000 0.000 0.291 59 T C -0.815 173.870 174.700 -0.025 0.000 1.095 59 T CA -0.398 61.653 62.100 -0.082 0.000 1.026 59 T CB 2.068 70.967 68.868 0.051 0.000 1.390 59 T HN -0.169 nan 8.240 nan 0.000 0.513 60 T N 0.682 115.267 114.554 0.052 0.000 2.907 60 T HA 0.334 4.684 4.350 0.000 0.000 0.292 60 T C 1.063 175.858 174.700 0.159 0.000 1.043 60 T CA -0.526 61.618 62.100 0.073 0.000 1.003 60 T CB 1.704 70.605 68.868 0.055 0.000 1.084 60 T HN 0.753 nan 8.240 nan 0.000 0.483 61 E N 1.244 121.531 120.200 0.145 0.000 2.268 61 E HA -0.112 4.238 4.350 0.000 0.000 0.195 61 E C 1.083 177.796 176.600 0.187 0.000 0.995 61 E CA 0.982 57.502 56.400 0.201 0.000 0.836 61 E CB 0.164 29.957 29.700 0.156 0.000 0.763 61 E HN 0.412 nan 8.360 nan 0.000 0.491 62 E N 1.071 121.356 120.200 0.142 0.000 2.152 62 E HA -0.123 4.227 4.350 0.000 0.000 0.192 62 E C 1.762 178.455 176.600 0.154 0.000 0.983 62 E CA 0.766 57.239 56.400 0.121 0.000 0.818 62 E CB 0.081 29.832 29.700 0.086 0.000 0.758 62 E HN 0.496 nan 8.360 nan 0.000 0.467 63 E N -0.590 119.732 120.200 0.203 0.000 2.230 63 E HA -0.074 4.277 4.350 0.000 0.000 0.192 63 E C 0.055 176.907 176.600 0.419 0.000 0.987 63 E CA -0.165 56.398 56.400 0.273 0.000 0.841 63 E CB 0.138 29.987 29.700 0.249 0.000 0.783 63 E HN -0.029 nan 8.360 nan 0.000 0.481 64 F N 3.335 123.413 119.950 0.212 0.000 2.678 64 F HA 0.083 4.610 4.527 0.000 0.000 0.358 64 F C 0.209 176.074 175.800 0.110 0.000 1.256 64 F CA -0.948 57.137 58.000 0.142 0.000 1.278 64 F CB -0.657 38.376 39.000 0.055 0.000 1.681 64 F HN -0.244 nan 8.300 nan 0.000 0.661 65 V N 0.799 120.744 119.914 0.052 0.000 3.489 65 V HA 0.314 4.434 4.120 0.000 0.000 0.297 65 V C 0.416 176.413 176.094 -0.163 0.000 1.071 65 V CA -1.123 61.149 62.300 -0.045 0.000 1.074 65 V CB 0.446 32.278 31.823 0.014 0.000 1.188 65 V HN 0.426 nan 8.190 nan 0.000 0.458 66 E N 0.735 120.863 120.200 -0.119 0.000 2.392 66 E HA 0.540 4.890 4.350 0.000 0.000 0.264 66 E C 0.268 176.798 176.600 -0.116 0.000 1.024 66 E CA 0.520 56.849 56.400 -0.119 0.000 0.903 66 E CB 0.857 30.514 29.700 -0.070 0.000 0.963 66 E HN 1.148 nan 8.360 nan 0.000 0.432 67 G N 1.452 110.175 108.800 -0.129 0.000 2.335 67 G HA2 0.308 4.268 3.960 0.000 0.000 0.291 67 G HA3 0.308 4.268 3.960 0.000 0.000 0.291 67 G C -1.491 173.227 174.900 -0.304 0.000 1.261 67 G CA -0.999 43.938 45.100 -0.272 0.000 0.871 67 G HN 0.391 nan 8.290 nan 0.000 0.491 68 I N 0.947 121.256 120.570 -0.436 0.000 2.362 68 I HA 0.476 4.646 4.170 0.000 0.000 0.289 68 I C -1.068 174.795 176.117 -0.423 0.000 0.994 68 I CA -0.598 60.518 61.300 -0.306 0.000 1.158 68 I CB 1.442 39.340 38.000 -0.171 0.000 1.315 68 I HN 0.385 nan 8.210 nan 0.000 0.451 69 Y N 4.688 124.765 120.300 -0.373 0.000 2.509 69 Y HA 0.535 5.085 4.550 0.000 0.000 0.341 69 Y C -0.046 175.766 175.900 -0.146 0.000 1.038 69 Y CA -0.855 57.076 58.100 -0.282 0.000 1.089 69 Y CB 1.943 40.068 38.460 -0.558 0.000 1.241 69 Y HN 0.382 nan 8.280 nan 0.000 0.468 70 K N 1.343 121.847 120.400 0.174 0.000 2.507 70 K HA 0.674 4.995 4.320 0.000 0.000 0.252 70 K C -2.219 174.475 176.600 0.157 0.000 0.943 70 K CA -0.529 55.763 56.287 0.008 0.000 0.808 70 K CB 1.227 33.400 32.500 -0.546 0.000 1.142 70 K HN 0.484 nan 8.250 nan 0.000 0.426 71 V N 3.967 123.981 119.914 0.167 0.000 2.350 71 V HA 0.292 4.412 4.120 0.000 0.000 0.276 71 V C -0.252 175.881 176.094 0.066 0.000 1.028 71 V CA -0.614 61.772 62.300 0.144 0.000 0.860 71 V CB 1.036 32.954 31.823 0.159 0.000 0.990 71 V HN 0.832 nan 8.190 nan 0.000 0.453 72 E N 4.685 124.925 120.200 0.067 0.000 2.175 72 E HA 0.625 4.975 4.350 0.000 0.000 0.278 72 E C -1.275 175.323 176.600 -0.004 0.000 0.969 72 E CA -0.670 55.722 56.400 -0.012 0.000 0.796 72 E CB 1.439 31.128 29.700 -0.018 0.000 1.104 72 E HN 0.652 nan 8.360 nan 0.000 0.395 73 I N 3.676 124.224 120.570 -0.037 0.000 2.382 73 I HA 0.110 4.280 4.170 0.000 0.000 0.286 73 I C -0.414 175.709 176.117 0.010 0.000 1.002 73 I CA -0.729 60.549 61.300 -0.038 0.000 1.135 73 I CB 1.573 39.511 38.000 -0.104 0.000 1.288 73 I HN 0.481 nan 8.210 nan 0.000 0.448 74 D N 4.697 125.122 120.400 0.041 0.000 2.540 74 D HA -0.030 4.610 4.640 0.000 0.000 0.237 74 D C 1.515 177.855 176.300 0.067 0.000 1.181 74 D CA 0.177 54.227 54.000 0.084 0.000 1.119 74 D CB 0.511 41.364 40.800 0.089 0.000 1.119 74 D HN 0.691 nan 8.370 nan 0.000 0.498 75 T N -0.111 114.487 114.554 0.075 0.000 2.904 75 T HA -0.139 4.211 4.350 0.000 0.000 0.267 75 T C 1.795 176.640 174.700 0.241 0.000 1.059 75 T CA 0.771 62.929 62.100 0.097 0.000 1.137 75 T CB -0.024 68.921 68.868 0.128 0.000 0.879 75 T HN 0.284 nan 8.240 nan 0.000 0.467 76 K N 1.081 121.623 120.400 0.238 0.000 2.026 76 K HA -0.060 4.260 4.320 0.000 0.000 0.208 76 K C 2.503 179.215 176.600 0.187 0.000 1.048 76 K CA 1.492 57.929 56.287 0.249 0.000 0.929 76 K CB -0.341 32.242 32.500 0.138 0.000 0.713 76 K HN 0.335 nan 8.250 nan 0.000 0.439 77 S N 0.075 115.851 115.700 0.126 0.000 2.399 77 S HA -0.160 4.310 4.470 0.000 0.000 0.231 77 S C 1.517 176.147 174.600 0.050 0.000 1.022 77 S CA 1.084 59.333 58.200 0.082 0.000 0.983 77 S CB -0.437 62.804 63.200 0.068 0.000 0.803 77 S HN 0.418 nan 8.310 nan 0.000 0.480 78 Y N 0.908 121.159 120.300 -0.082 0.000 2.114 78 Y HA -0.184 4.366 4.550 0.000 0.000 0.284 78 Y C 1.814 177.561 175.900 -0.255 0.000 1.143 78 Y CA 1.277 59.233 58.100 -0.240 0.000 1.135 78 Y CB -0.600 37.597 38.460 -0.439 0.000 0.980 78 Y HN 0.278 nan 8.280 nan 0.000 0.499 79 W N 0.664 121.933 121.300 -0.052 0.000 2.381 79 W HA -0.084 4.576 4.660 0.000 0.000 0.301 79 W C 2.396 178.847 176.519 -0.114 0.000 1.205 79 W CA 1.199 58.475 57.345 -0.114 0.000 1.285 79 W CB -0.290 29.192 29.460 0.037 0.000 1.133 79 W HN -0.133 nan 8.180 nan 0.000 0.521 80 K N 0.175 120.671 120.400 0.160 0.000 2.218 80 K HA -0.178 4.142 4.320 0.000 0.000 0.205 80 K C 2.075 178.681 176.600 0.011 0.000 1.046 80 K CA 1.385 57.721 56.287 0.082 0.000 0.933 80 K CB -0.396 32.143 32.500 0.066 0.000 0.728 80 K HN 0.152 nan 8.250 nan 0.000 0.454 81 A N 0.148 122.927 122.820 -0.067 0.000 2.119 81 A HA -0.021 4.299 4.320 0.000 0.000 0.216 81 A C 1.466 178.992 177.584 -0.097 0.000 1.152 81 A CA 0.865 52.845 52.037 -0.094 0.000 0.708 81 A CB 0.080 18.995 19.000 -0.141 0.000 0.805 81 A HN 0.085 nan 8.150 nan 0.000 0.460 82 L N -1.244 119.918 121.223 -0.101 0.000 2.607 82 L HA 0.321 4.661 4.340 0.000 0.000 0.228 82 L C 1.672 178.562 176.870 0.035 0.000 1.123 82 L CA 0.842 55.654 54.840 -0.048 0.000 0.890 82 L CB -0.364 41.658 42.059 -0.061 0.000 1.103 82 L HN 0.531 nan 8.230 nan 0.000 0.468 83 G N -0.261 108.563 108.800 0.040 0.000 2.179 83 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 83 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 83 G C 0.474 175.418 174.900 0.073 0.000 0.977 83 G CA 0.365 45.494 45.100 0.049 0.000 0.641 83 G HN 0.327 nan 8.290 nan 0.000 0.533 84 I N 1.409 122.052 120.570 0.122 0.000 2.577 84 I HA 0.517 4.687 4.170 0.000 0.000 0.305 84 I C 0.622 176.802 176.117 0.105 0.000 0.986 84 I CA -0.612 60.755 61.300 0.112 0.000 1.189 84 I CB 1.900 39.980 38.000 0.133 0.000 1.355 84 I HN 0.210 nan 8.210 nan 0.000 0.476 85 S N 5.070 120.805 115.700 0.057 0.000 2.442 85 S HA 0.568 5.038 4.470 0.000 0.000 0.297 85 S C -2.416 172.158 174.600 -0.044 0.000 1.131 85 S CA -1.291 56.934 58.200 0.042 0.000 1.092 85 S CB 1.146 64.377 63.200 0.051 0.000 0.998 85 S HN 0.394 nan 8.310 nan 0.000 0.478 86 P HA 0.367 nan 4.420 nan 0.000 0.281 86 P C -0.058 177.022 177.300 -0.367 0.000 1.281 86 P CA -0.742 62.202 63.100 -0.259 0.000 0.811 86 P CB 0.854 32.569 31.700 0.026 0.000 1.154 87 F N -0.258 119.232 119.950 -0.767 0.000 2.500 87 F HA 0.190 4.717 4.527 0.000 0.000 0.285 87 F C 0.851 176.342 175.800 -0.515 0.000 1.088 87 F CA 0.398 57.913 58.000 -0.809 0.000 1.432 87 F CB -0.235 38.027 39.000 -1.230 0.000 1.131 87 F HN 0.255 nan 8.300 nan 0.000 0.582 88 H N 0.606 119.650 119.070 -0.043 0.000 2.505 88 H HA 0.181 4.737 4.556 0.000 0.000 0.351 88 H C 1.026 176.265 175.328 -0.149 0.000 1.151 88 H CA -0.148 55.857 56.048 -0.072 0.000 1.339 88 H CB 0.819 30.666 29.762 0.140 0.000 1.483 88 H HN 0.035 nan 8.280 nan 0.000 0.558 89 E N 1.000 121.116 120.200 -0.140 0.000 2.122 89 E HA -0.021 4.329 4.350 0.000 0.000 0.190 89 E C -0.074 176.446 176.600 -0.133 0.000 0.977 89 E CA 1.014 57.287 56.400 -0.212 0.000 0.820 89 E CB 0.199 29.669 29.700 -0.384 0.000 0.770 89 E HN 0.780 nan 8.360 nan 0.000 0.462 90 H N -2.978 116.120 119.070 0.046 0.000 2.838 90 H HA 0.638 5.194 4.556 0.000 0.000 0.269 90 H C -1.429 173.812 175.328 -0.144 0.000 1.463 90 H CA -0.700 55.331 56.048 -0.029 0.000 1.141 90 H CB 0.550 30.295 29.762 -0.028 0.000 1.821 90 H HN -0.012 nan 8.280 nan 0.000 0.544 91 A N 0.212 123.022 122.820 -0.017 0.000 2.355 91 A HA 0.699 5.019 4.320 0.000 0.000 0.317 91 A C -1.037 176.527 177.584 -0.032 0.000 1.094 91 A CA -0.721 51.138 52.037 -0.297 0.000 0.764 91 A CB 1.210 19.594 19.000 -1.026 0.000 1.230 91 A HN 0.636 nan 8.150 nan 0.000 0.448 92 E N 0.136 120.380 120.200 0.074 0.000 2.277 92 E HA 0.643 4.993 4.350 0.000 0.000 0.266 92 E C -1.357 175.308 176.600 0.109 0.000 0.901 92 E CA -0.791 55.640 56.400 0.051 0.000 0.782 92 E CB 2.630 32.339 29.700 0.015 0.000 1.228 92 E HN 0.307 nan 8.360 nan 0.000 0.424 93 V N 2.195 122.176 119.914 0.112 0.000 2.488 93 V HA 0.301 4.421 4.120 0.000 0.000 0.293 93 V C -0.984 175.261 176.094 0.251 0.000 1.027 93 V CA -0.810 61.603 62.300 0.189 0.000 0.862 93 V CB 1.586 33.520 31.823 0.184 0.000 1.008 93 V HN 0.424 nan 8.190 nan 0.000 0.428 94 V N 6.736 126.788 119.914 0.230 0.000 2.384 94 V HA 0.699 4.819 4.120 0.000 0.000 0.287 94 V C -0.482 175.810 176.094 0.329 0.000 1.020 94 V CA -0.451 61.977 62.300 0.213 0.000 0.850 94 V CB 1.217 33.122 31.823 0.137 0.000 0.987 94 V HN 0.794 nan 8.190 nan 0.000 0.436 95 F N 1.529 121.566 119.950 0.144 0.000 2.631 95 F HA 0.790 5.317 4.527 0.000 0.000 0.308 95 F C -0.287 175.593 175.800 0.133 0.000 1.097 95 F CA -0.898 57.179 58.000 0.127 0.000 0.952 95 F CB 1.213 40.281 39.000 0.113 0.000 1.307 95 F HN 0.269 nan 8.300 nan 0.000 0.450 96 T N 2.097 116.713 114.554 0.104 0.000 2.909 96 T HA 0.717 5.067 4.350 0.000 0.000 0.289 96 T C -0.138 174.615 174.700 0.089 0.000 1.005 96 T CA -0.064 62.041 62.100 0.008 0.000 1.084 96 T CB 1.267 70.168 68.868 0.054 0.000 0.975 96 T HN 0.932 nan 8.240 nan 0.000 0.509 97 A N 2.849 125.653 122.820 -0.025 0.000 2.337 97 A HA 0.624 4.944 4.320 0.000 0.000 0.329 97 A C 0.480 178.065 177.584 0.001 0.000 1.146 97 A CA -0.919 51.086 52.037 -0.053 0.000 0.800 97 A CB 0.262 18.973 19.000 -0.482 0.000 1.220 97 A HN 0.887 nan 8.150 nan 0.000 0.472 98 N N 1.639 120.452 118.700 0.189 0.000 2.714 98 N HA -0.211 4.529 4.740 0.000 0.000 0.252 98 N C 0.692 176.258 175.510 0.093 0.000 1.014 98 N CA 1.103 54.254 53.050 0.167 0.000 0.735 98 N CB -0.933 37.594 38.487 0.067 0.000 0.924 98 N HN 0.989 nan 8.380 nan 0.000 0.540 99 D N -0.858 119.608 120.400 0.111 0.000 2.244 99 D HA -0.194 4.446 4.640 0.000 0.000 0.197 99 D C -0.212 176.117 176.300 0.049 0.000 1.006 99 D CA 1.409 55.451 54.000 0.071 0.000 0.888 99 D CB -0.060 40.790 40.800 0.083 0.000 0.912 99 D HN 0.285 nan 8.370 nan 0.000 0.452 100 S N -0.133 115.601 115.700 0.056 0.000 2.486 100 S HA 0.552 5.022 4.470 0.000 0.000 0.144 100 S C -0.121 174.503 174.600 0.040 0.000 1.542 100 S CA -0.298 57.925 58.200 0.039 0.000 1.262 100 S CB 1.114 64.333 63.200 0.032 0.000 1.462 100 S HN 0.820 nan 8.310 nan 0.000 0.381 101 G N 3.409 112.235 108.800 0.043 0.000 2.705 101 G HA2 -0.091 3.869 3.960 0.000 0.000 0.686 101 G HA3 -0.091 3.869 3.960 0.000 0.000 0.686 101 G C -3.351 171.593 174.900 0.072 0.000 1.285 101 G CA -1.185 43.943 45.100 0.046 0.000 0.800 101 G HN 0.311 nan 8.290 nan 0.000 0.611 102 P HA 0.508 nan 4.420 nan 0.000 0.274 102 P C 0.024 177.374 177.300 0.083 0.000 1.246 102 P CA -0.110 63.073 63.100 0.138 0.000 0.795 102 P CB 0.927 32.722 31.700 0.159 0.000 1.006 103 R N -1.340 119.207 120.500 0.077 0.000 2.764 103 R HA 0.476 4.816 4.340 0.000 0.000 0.276 103 R C -0.813 175.436 176.300 -0.084 0.000 1.021 103 R CA -1.143 54.926 56.100 -0.053 0.000 0.870 103 R CB 0.417 30.622 30.300 -0.159 0.000 1.293 103 R HN 0.192 nan 8.270 nan 0.000 0.469 104 R N 0.607 121.024 120.500 -0.138 0.000 2.490 104 R HA 0.354 4.694 4.340 0.000 0.000 0.278 104 R C -0.830 175.301 176.300 -0.281 0.000 1.069 104 R CA -0.330 55.718 56.100 -0.087 0.000 1.080 104 R CB -0.077 30.192 30.300 -0.050 0.000 1.030 104 R HN 0.547 nan 8.270 nan 0.000 0.491 105 Y N -0.371 119.925 120.300 -0.007 0.000 2.326 105 Y HA 0.266 4.816 4.550 0.000 0.000 0.331 105 Y C 0.054 175.897 175.900 -0.094 0.000 0.962 105 Y CA -0.458 57.602 58.100 -0.065 0.000 1.167 105 Y CB 2.165 40.578 38.460 -0.077 0.000 1.148 105 Y HN 0.352 nan 8.280 nan 0.000 0.463 106 T N 5.464 120.027 114.554 0.014 0.000 2.788 106 T HA 0.428 4.778 4.350 0.000 0.000 0.296 106 T C -0.346 174.336 174.700 -0.031 0.000 1.009 106 T CA -0.492 61.605 62.100 -0.006 0.000 0.949 106 T CB 0.203 69.063 68.868 -0.013 0.000 0.946 106 T HN 0.237 nan 8.240 nan 0.000 0.453 107 I N 3.633 124.178 120.570 -0.042 0.000 2.312 107 I HA 0.521 4.691 4.170 0.000 0.000 0.291 107 I C 0.650 176.748 176.117 -0.032 0.000 1.031 107 I CA -0.988 60.277 61.300 -0.058 0.000 1.293 107 I CB 0.253 38.214 38.000 -0.064 0.000 1.403 107 I HN 0.628 nan 8.210 nan 0.000 0.484 108 A N 5.666 128.475 122.820 -0.019 0.000 2.320 108 A HA 0.952 5.272 4.320 0.000 0.000 0.334 108 A C -0.402 177.189 177.584 0.012 0.000 1.147 108 A CA -0.489 51.542 52.037 -0.009 0.000 0.820 108 A CB 1.433 20.431 19.000 -0.004 0.000 1.218 108 A HN 0.836 nan 8.150 nan 0.000 0.482 109 A N 0.943 123.769 122.820 0.010 0.000 2.465 109 A HA 0.592 4.913 4.320 0.000 0.000 0.292 109 A C -1.607 176.003 177.584 0.043 0.000 1.041 109 A CA -0.320 51.743 52.037 0.043 0.000 0.718 109 A CB 1.057 20.061 19.000 0.006 0.000 1.266 109 A HN 1.415 nan 8.150 nan 0.000 0.403 110 L N 3.386 124.670 121.223 0.102 0.000 2.305 110 L HA 0.734 5.075 4.340 0.000 0.000 0.284 110 L C -1.082 175.902 176.870 0.190 0.000 1.013 110 L CA -0.344 54.562 54.840 0.110 0.000 0.819 110 L CB 0.971 43.089 42.059 0.098 0.000 1.227 110 L HN 0.620 nan 8.230 nan 0.000 0.417 111 L N 3.877 125.224 121.223 0.208 0.000 2.334 111 L HA 0.737 5.077 4.340 0.000 0.000 0.276 111 L C 0.031 177.253 176.870 0.588 0.000 1.014 111 L CA -0.410 54.663 54.840 0.388 0.000 0.815 111 L CB 1.772 44.029 42.059 0.331 0.000 1.268 111 L HN 0.552 nan 8.230 nan 0.000 0.428 112 S N 1.254 117.283 115.700 0.548 0.000 2.595 112 S HA 0.441 4.911 4.470 0.000 0.000 0.281 112 S C -2.072 172.431 174.600 -0.162 0.000 1.117 112 S CA -0.939 57.412 58.200 0.252 0.000 0.873 112 S CB 2.456 65.743 63.200 0.145 0.000 1.108 112 S HN 0.349 nan 8.310 nan 0.000 0.477 113 P HA -0.107 nan 4.420 nan 0.000 0.216 113 P C 0.038 177.158 177.300 -0.300 0.000 1.154 113 P CA 1.578 64.124 63.100 -0.923 0.000 0.865 113 P CB 0.059 31.475 31.700 -0.474 0.000 0.789 114 Y N -2.209 117.998 120.300 -0.155 0.000 2.660 114 Y HA 0.490 5.040 4.550 0.000 0.000 0.254 114 Y C 0.660 176.607 175.900 0.078 0.000 1.176 114 Y CA -0.100 57.962 58.100 -0.063 0.000 1.195 114 Y CB 0.565 38.921 38.460 -0.173 0.000 1.190 114 Y HN -0.176 nan 8.280 nan 0.000 0.535 115 S N 0.020 115.908 115.700 0.314 0.000 2.567 115 S HA 0.645 5.115 4.470 0.000 0.000 0.270 115 S C -2.106 172.691 174.600 0.328 0.000 1.152 115 S CA -0.536 57.829 58.200 0.275 0.000 0.835 115 S CB 0.932 64.210 63.200 0.129 0.000 1.115 115 S HN 0.190 nan 8.310 nan 0.000 0.459 116 Y N 0.142 120.494 120.300 0.086 0.000 2.521 116 Y HA 0.750 5.300 4.550 0.000 0.000 0.332 116 Y C -0.850 175.062 175.900 0.021 0.000 1.121 116 Y CA -0.690 57.444 58.100 0.056 0.000 1.037 116 Y CB 0.749 39.222 38.460 0.021 0.000 1.330 116 Y HN 0.678 nan 8.280 nan 0.000 0.452 117 S N 1.823 117.598 115.700 0.125 0.000 2.600 117 S HA 0.883 5.353 4.470 0.000 0.000 0.300 117 S C -0.998 173.690 174.600 0.145 0.000 1.087 117 S CA -0.598 57.617 58.200 0.025 0.000 0.965 117 S CB 2.131 65.343 63.200 0.021 0.000 1.089 117 S HN 1.081 nan 8.310 nan 0.000 0.496 118 T N 0.678 115.289 114.554 0.095 0.000 2.952 118 T HA 0.664 5.014 4.350 0.000 0.000 0.305 118 T C -1.248 173.485 174.700 0.054 0.000 1.064 118 T CA -0.272 61.894 62.100 0.111 0.000 1.008 118 T CB 1.836 70.812 68.868 0.180 0.000 1.078 118 T HN 0.942 nan 8.240 nan 0.000 0.459 119 T N 1.967 116.540 114.554 0.033 0.000 2.903 119 T HA 0.806 5.156 4.350 0.000 0.000 0.299 119 T C -1.403 173.291 174.700 -0.009 0.000 1.093 119 T CA -0.359 61.748 62.100 0.012 0.000 1.002 119 T CB 1.317 70.190 68.868 0.009 0.000 1.127 119 T HN 0.909 nan 8.240 nan 0.000 0.488 120 A N 2.769 125.576 122.820 -0.022 0.000 2.343 120 A HA 0.758 5.078 4.320 0.000 0.000 0.316 120 A C -1.001 176.559 177.584 -0.040 0.000 1.104 120 A CA -0.563 51.445 52.037 -0.048 0.000 0.768 120 A CB 1.448 20.403 19.000 -0.074 0.000 1.213 120 A HN 0.735 nan 8.150 nan 0.000 0.456 121 V N 3.633 123.518 119.914 -0.049 0.000 2.326 121 V HA 0.320 4.441 4.120 0.000 0.000 0.281 121 V C -0.412 175.622 176.094 -0.099 0.000 1.015 121 V CA -0.445 61.822 62.300 -0.056 0.000 0.823 121 V CB 1.334 33.132 31.823 -0.041 0.000 1.009 121 V HN 0.639 nan 8.190 nan 0.000 0.436 122 V N 4.376 124.213 119.914 -0.128 0.000 2.350 122 V HA 0.504 4.624 4.120 0.000 0.000 0.276 122 V C 0.358 176.345 176.094 -0.177 0.000 1.028 122 V CA -0.069 62.086 62.300 -0.241 0.000 0.860 122 V CB 1.416 33.079 31.823 -0.267 0.000 0.990 122 V HN 0.873 nan 8.190 nan 0.000 0.453 123 T N 4.080 118.526 114.554 -0.180 0.000 2.861 123 T HA 0.305 4.656 4.350 0.000 0.000 0.287 123 T C -0.131 174.507 174.700 -0.104 0.000 1.003 123 T CA -0.533 61.499 62.100 -0.113 0.000 0.977 123 T CB 1.276 70.097 68.868 -0.079 0.000 0.996 123 T HN 0.714 nan 8.240 nan 0.000 0.448 124 N N 4.258 122.915 118.700 -0.072 0.000 2.402 124 N HA 0.257 4.997 4.740 0.000 0.000 0.252 124 N C -1.932 173.557 175.510 -0.035 0.000 1.118 124 N CA -1.376 51.644 53.050 -0.050 0.000 0.945 124 N CB 0.595 39.061 38.487 -0.035 0.000 1.147 124 N HN 0.312 nan 8.380 nan 0.000 0.495 125 P HA 0.207 nan 4.420 nan 0.000 0.272 125 P C -0.864 176.428 177.300 -0.013 0.000 1.240 125 P CA -0.099 62.989 63.100 -0.020 0.000 0.791 125 P CB 1.083 32.775 31.700 -0.013 0.000 0.978 126 K N 0.164 120.557 120.400 -0.013 0.000 2.318 126 K HA 0.624 4.945 4.320 0.000 0.000 0.265 126 K C -0.554 176.041 176.600 -0.008 0.000 1.055 126 K CA -0.585 55.697 56.287 -0.009 0.000 0.896 126 K CB 1.753 34.247 32.500 -0.010 0.000 1.479 126 K HN 0.547 nan 8.250 nan 0.000 0.449 127 E N 0.000 120.196 120.200 -0.007 0.000 2.725 127 E HA 0.000 4.350 4.350 0.000 0.000 0.291 127 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 127 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440